| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217450
Max Phase: Preclinical
Molecular Formula: C23H25Cl2N3O2
Molecular Weight: 446.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1C[C@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
Standard InChI: InChI=1S/C23H25Cl2N3O2/c24-16-5-8-19(25)15(11-16)13-26-14-18(29)12-22(26)23(30)28-10-9-27(17-6-7-17)20-3-1-2-4-21(20)28/h1-5,8,11,17-18,22,29H,6-7,9-10,12-14H2/t18-,22-/m0/s1
Standard InChI Key: YKOBCNCGERXVSC-AVRDEDQJSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 Activities
Associated Targets(non-human)
G-protein coupled bile acid receptor 1 577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 446.38 | Molecular Weight (Monoisotopic): 445.1324 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.85 | CX LogP: 3.77 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.77 | Np Likeness Score: -1.19 |
References
| 1. Chen T, Reich NW, Bell N, Finn PD, Rodriguez D, Kohler J, Kozuka K, He L, Spencer AG, Charmot D, Navre M, Carreras CW, Koo-McCoy S, Tabora J, Caldwell JS, Jacobs JW, Lewis JG.. (2018) Design of Gut-Restricted Thiazolidine Agonists of G Protein-Coupled Bile Acid Receptor 1 (GPBAR1, TGR5)., 61 (17): [PMID:30141927] [10.1021/acs.jmedchem.8b00308] |
Source
Source(1):